iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 984

Identifiers

  • Canonical SMILES: 
    O=C(O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(OCCOCCOc3ccc(cc3)\C=C3/SC(=S)N(C3=O)[C@H](C(=O)O)Cc3ccccc3)cc2)C1=O
  • IUPAC name: 
    (2S)-2-[(5Z)-5-[[4-[2-[2-[4-[(Z)-[3-[(1S)-1-carboxy-2-phenylethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethoxy]ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
  • InChi: 
    InChI=1S/C42H36N2O9S4/c45-37-35(56-41(54)43(37)33(39(47)48)23-27-7-3-1-4-8-27)25-29-11-15-31(16-12-29)52-21-19-51-20-22-53-32-17-13-30(14-18-32)26-36-38(46)44(42(55)57-36)34(40(49)50)24-28-9-5-2-6-10-28/h1-18,25-26,33-34H,19-24H2,(H,47,48)(H,49,50)/b35-25-,36-26-/t33-,34-/m0/s1
  • InChiKey: 
    HKIIFTOBMULLCQ-WKAHBFOZSA-N

External links


44456329
CHEMBL270646
23324074

External search

Bibliography (1)

Publication Name
Wang L, Kong F, Kokoski CL, Andrews DW, Xing C. . Development of dimeric modulators for anti-apoptotic Bcl-2 proteins. Bioorganic & medicinal chemistry letters. D3

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 840.13 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 8.80
TPSA 142.91
RB 18
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
18023349 D3 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.37
18023349 D3 B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.64
18023349 D3 B2CL2
Q92843
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.66
Ta Structure Name Drugbank ID
0.5722 Epalrestat DB15293
0.4937 (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID DB08177
0.4887 (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE DB07838
0.4866 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid DB06998
0.4466 (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE DB07503
0.4105 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE DB08753
0.4076 Ponesimod DB12016
0.4024 Carindacillin DB09319
0.3957 Carfecillin DB13506
0.3938 N-[(2S)-3-Phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine DB03949
0.3919 Amoxicillin DB01060
0.3850 (2R,4S)-2-[(1R)-1-{[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid DB03658
0.3842 N-Caffeoyltyramine DB08754
0.3816 {4-[(2S)-2-({[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid DB02436
0.3796 Benzylpenicillin DB01053